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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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3

Implementation: using the plane wave basis set

3.1 Introduction and basic definitions

In this chapter the implementation of plane wave/pseudopotential ab initio molecular dynamics methods within the CPMD computer code [696] is explained. We concentrate on the basics, thus leaving advanced methods to later chapters and in addition all formulas are given for the spin-unpolarized or restricted case for simplicity. This allows us to highlight the essential features of a plane wave code, as well as the reasons for its high performance, in detail. The implementation of more sophisticated versions of the presented algorithms, as well as of the more advanced techniques in Chapter 5 is, in most cases, very similar to what is introduced here.

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